Bifenazate_CONF79_octanol

Title:	Bifenazate_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344887
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF79_octanol
O	2.180727	-2.467116	1.037486
O	2.273750	3.080630	-0.838211
O	2.360474	-1.171157	-0.805789
N	2.156520	1.015720	0.829611
N	2.221697	-0.273810	1.272754
C	-1.393787	1.233431	-0.241605
C	0.992036	1.419460	0.175520
C	-0.225633	0.794632	0.387787
C	-2.672752	0.536187	-0.002683
C	1.049230	2.528922	-0.687823
C	-1.317768	2.326398	-1.094002
C	-0.104142	2.968738	-1.315228
C	2.142198	-3.685007	0.259020
C	-2.721487	-0.855022	0.107351
C	-3.866105	1.250923	0.118521
C	2.595265	-4.790185	1.187950
C	0.742637	-3.914601	-0.278191
C	-3.923284	-1.510127	0.329702
C	-5.068205	0.596166	0.340493
C	-5.102801	-0.787575	0.447530
C	2.256784	-1.309341	0.392567
C	2.433041	4.123426	-1.777988
H	-0.275947	-0.042642	1.072671
H	-2.197621	2.676150	-1.618542
H	-0.075670	3.808101	-1.997424
H	2.848561	-3.596250	-0.569925
H	3.019557	1.339268	0.418132
H	-1.813824	-1.436193	-0.002641
H	-3.852964	2.332385	0.059837
H	2.619489	-5.735477	0.646233
H	3.598734	-4.603511	1.572308
H	1.915985	-4.906994	2.034096
H	0.017419	-3.991296	0.533980
H	0.714602	-4.848508	-0.840581
H	0.426242	-3.118880	-0.952749
H	2.078835	-0.435326	2.258732
H	-3.938119	-2.590167	0.403602
H	-5.980030	1.171495	0.439063
H	-6.041101	-1.298449	0.621582
H	2.160259	3.807125	-2.788559
H	3.488092	4.389009	-1.769374
H	1.849133	5.008441	-1.511373

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.327459
O1	C13	1.445943
O2	C10	1.351461
O2	C22	1.412791
O3	C21	1.210745
N4	N5	1.365105
N4	H27	1.009372
N4	C7	1.395301
N5	H36	1.009282
N5	C21	1.359516
C6	C9	1.476138
C6	C11	1.388141
C6	C8	1.397592
C7	C10	1.406961
C7	C8	1.384986
C8	H23	1.082878
C9	C15	1.396291
C9	C14	1.396404
C10	C12	1.384681
C11	C12	1.390838
C11	H24	1.082409
C12	H25	1.082004
C13	C17	1.516601
C13	H26	1.092692
C13	C16	1.513142
C14	H28	1.083379
C14	C18	1.386693
C15	H29	1.083133
C15	C19	1.386731
C16	H31	1.090655
C16	H32	1.091343
C16	H30	1.089780
C17	H35	1.090095
C17	H34	1.090528
C17	H33	1.091533
C18	H37	1.082667
C18	C20	1.388245
C19	H38	1.082656
C19	C20	1.388306
C20	H39	1.082448
C22	H41	1.087999
C22	H42	1.093290
C22	H40	1.093485

Solvation input


CPCM Dielectric	-0.03081551Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.14001897	Eh
Nuclear Repulsion	1767.08986048	Eh
Electronic Energy	-2762.22987945	Eh
One Electron Energy	-4864.51136358	Eh
Two Electron Energy	2102.28148414	Eh
Potential Energy	-1985.92570761	Eh
Kinetic Energy	990.78568864	Eh
Virial Ratio	2.00439483
Dispersion correction	-0.018331351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61729	-0.35574	0.26155
y	-11.35646	11.24144	-0.11501
z	-1.73405	2.21780	0.48374
μ [Debye]			1.42804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14001897	Eh
Final Single Point Energy	-995.15835032
CPCM Dielectric	-0.03081551	Eh
Nuclear Repulsion	1767.08986048	Eh
Dispersion correction	-0.018331351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License